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云路堂

新虫 (小有名气)

应助: 0 (幼儿园)
金币: 1673.2
帖子: 265
在线: 16.7小时
虫号: 7805810
注册: 2018-01-21
专业: 高分子组装与超分子结构

[交流] MS计算声子谱，一直不收敛已有4人参与

如题，该如何改参数，求教各位大佬了，输出结果已上传附件
*Warning* max. SCF cycles performed but system has not reached the groundstate.

Current total energy =  -50657.56551275    eV
(energy not corrected for finite basis set)

  ****************************************************************************
  Warning: electronic minimisation did not converge when finding ground state.
  ****************************************************************************

  task : Phonon
continuation : default
comment : CASTEP calculation from Materials Studio
xc_functional : PW91
spin_polarized : false
opt_strategy : Speed
page_wvfns :       0
cut_off_energy :    900.000000000000000
grid_scale :       1.500000000000000
fine_grid_scale :       1.500000000000000
finite_basis_corr :       0
elec_energy_tol : 1.000000000000000e-010
elec_eigenvalue_tol : 1.000000000000000e-009
max_scf_cycles :    500
fix_occupancy : true
metals_method : dm
mixing_scheme : Pulay
mix_charge_amp :       0.500000000000000
mix_charge_gmax :       1.500000000000000
mix_history_length :    20
nextra_bands : 0
num_dump_cycles : 0
calculate_stress : false
calculate_ELF : false
popn_calculate : false
calculate_hirshfeld : false
calculate_densdiff : false
phonon_sum_rule_method : reciprocal
phonon_calc_lo_to_splitting : true
born_charge_sum_rule : true
backup_interval : 900
phonon_energy_tol : 1.000000000000000e-005
phonon_fine_method : interpolate
phonon_force_constant_cutoff :    10.269719970797931  ang
phonon_max_cycles : 100
bs_max_iter : 250
bs_max_cg_steps : 25
bs_eigenvalue_tol : 1.0e-9
pdos_calculate_weights : false
bs_write_eigenvalues : false

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